Predicting Rare Event Kinetics in Complex Systems with Theory, Simulations and Machine Learning IV

Presentations

• Rare Event Kinetics of Ion Pairing in Solution

  Invited

  March 19, 2021, 12:30 PM – March 19, 2021, 1:06 PM

  Presenters

  • Gregory Schenter

    Pacific Northwest Natl Lab

  Authors

  • Gregory Schenter

    Pacific Northwest Natl Lab

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• An efficient approach to computing drug-target residence times by combining enhanced sampling methods

  ORAL

  March 19, 2021, 1:06 PM – March 19, 2021, 1:18 PM

  Presenters

  • Goran Krilov

    Schrodinger Inc

  Authors

  • Dmitry Lupyan

    Schrodinger Inc

  • Davide Braduardi

    Astex

  • Pratyush Tiwary

    University of Maryland, University of Maryland, College Park

  • Zachary Smith

    University of Maryland

  • Goran Krilov

    Schrodinger Inc

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• Thermodynamic insight into the mechanism of NaCl nucleation from solution

  ORAL

  March 19, 2021, 1:18 PM – March 19, 2021, 1:30 PM

  Presenters

  • Pelin Su Bulutoglu

    Purdue University

  Authors

  • Pelin Su Bulutoglu

    Purdue University

  • Moussa Boukerche

    AbbVie Inc.

  • Nandkishor K. Nere

    AbbVie Inc.

  • Doraiswami Ramkrishna

    Purdue University

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• Enhanced sampling of structural phase transformations using a neural network based path collective variable

  ORAL

  March 19, 2021, 1:30 PM – March 19, 2021, 1:42 PM

  Presenters

  • Yanyan Liang

    Interdisciplinary Centre for Advanced Materials Simulation, Ruhr-University Bochum

  Authors

  • Yanyan Liang

    Interdisciplinary Centre for Advanced Materials Simulation, Ruhr-University Bochum

  • Grisell Díaz Leines

    Department of Chemistry, University of Cambridge

  • Ralf Drautz

    Interdisciplinary Centre for Advanced Materials Simulation, Ruhr-University Bochum

  • Jutta Rogal

    Department of Chemistry, New York University

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• Path probability ratios for Langevin dynamics – exact and approximate

  Invited

  March 19, 2021, 1:42 PM – March 19, 2021, 2:18 PM

  Presenters

  • Bettina Keller

    Biology, Chemistry, Pharmacy, Freie Universität Berlin, Freie Univ Berlin

  Authors

  • Bettina Keller

    Biology, Chemistry, Pharmacy, Freie Universität Berlin, Freie Univ Berlin

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• Assessing Position-Dependent Diffusion from Biased Simulations and Markov State Model Analysis

  ORAL

  March 19, 2021, 2:18 PM – March 19, 2021, 2:30 PM

  Presenters

  • Francois Sicard

    Physics and Astronomy, University College London

  Authors

  • Francois Sicard

    Physics and Astronomy, University College London

  • Vladimir Koskin

    Physics and Astronomy, University College London

  • Alessia Annibale

    Mathematics, King's College London

  • Edina Rosta

    Physics and Astronomy, University College London

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• The role of solvent diffusion on the thermal desolvation and polymorphic transformation of a pharmaceutical solvate: experimental kinetics and multiscale modelling

  ORAL

  March 19, 2021, 2:30 PM – March 19, 2021, 2:42 PM

  Presenters

  • Ioannis Vasilopoulos

    University of Chemistry and Technology, Prague

  Authors

  • Ioannis Vasilopoulos

    University of Chemistry and Technology, Prague

  • Jan Heyda

    University of Chemistry and Technology, Prague

  • Jan Rohlíček

    Institute of Physics of the Czech Academy of Sciences

  • Eliška Skorepová

    Institute of Physics of the Czech Academy of Sciences

  • Vítek Zvoníček

    Zentiva, k.s.

  • Miroslav Šoóš

    University of Chemistry and Technology, Prague

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• Coupling Quantum Mechanics and Static Modes to explore the energy landscape in complex systems

  ORAL

  March 19, 2021, 2:42 PM – March 19, 2021, 2:54 PM

  Presenters

  • Foulon Lionel

    LAAS-CNRS-INSA

  Authors

  • Foulon Lionel

    LAAS-CNRS-INSA

  • Anne Hemeryck

    LAAS-CNRS, LAAS-CNRS, University of Toulouse, CNRS, France

  • Marie Brut

    LAAS-CNRS

  • Georges Landa

    LAAS-CNRS

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• Effect of non-soluble gases on the evaporation of water in extreme hydrophobic confinement

  ORAL

  March 19, 2021, 2:54 PM – March 19, 2021, 3:06 PM

  Presenters

  • Antonio Tinti

    Univ of Rome La Sapienza, Sapienza University of Rome

  Authors

  • Antonio Tinti

    Univ of Rome La Sapienza, Sapienza University of Rome

  • Gaia Camisasca

    Department of Mathematics and Physics, University of Roma Tre, Università degli studi Roma Tre, Roma Tre University and Sapienza University of Rome

  • Alberto Giacomello

    Univ of Rome La Sapienza, Department of Mechanical and Aerospace Engineering, University of Rome La Sapienza, Sapienza University of Rome

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• Target finding in fibrous biological environments

  ORAL

  March 19, 2021, 3:06 PM – March 19, 2021, 3:18 PM

  Presenters

  • David Gomez

    New York Univ NYU

  Authors

  • David Gomez

    New York Univ NYU

  • Eial Teomy

    Tel Aviv University

  • Ayelet Lesman

    Tel Aviv University

  • Yair Shokef

    Tel Aviv University

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• Free energy landscapes and transition rates of dynamic properties of Au₄ neutral and charged clusters at finite temperature

  ORAL

  March 19, 2021, 3:18 PM – March 19, 2021, 3:30 PM

  Presenters

  • Jiale Shi

    University of Notre Dame

  Authors

  • Jiale Shi

    University of Notre Dame

  • Francois Gygi

    University of California Davis, University of California, Davis

  • Jonathan Whitmer

    University of Notre Dame, Chemical and Biomolecular Engineering, University of Notre Dame

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